3-bromo-2-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid

C22H23BrClN5O4 — CID 174434893

About 3-bromo-2-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid

3-bromo-2-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 174434893) has the molecular formula C22H23BrClN5O4 and a molecular weight of 536.81 g/mol. Its IUPAC name is 3-bromo-2-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-bromo-2-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 174434893
• Molecular Formula: C22H23BrClN5O4
• Molecular Weight: 536.81 g/mol
• Exact Mass: 535.06
• IUPAC Name: 3-bromo-2-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid
• SMILES: O=C(CNC(=O)c1cccc(NC2=NCCCN2)c1)NC(Br)C(C(=O)O)c1cccc(Cl)c1
• InChI: InChI=1S/C22H23BrClN5O4/c23-19(18(21(32)33)13-4-1-6-15(24)10-13)29-17(30)12-27-20(31)14-5-2-7-16(11-14)28-22-25-8-3-9-26-22/h1-2,4-7,10-11,18-19H,3,8-9,12H2,(H,27,31)(H,29,30)(H,32,33)(H2,25,26,28)
• InChIKey: BFZPZUXTNUECOJ-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 131.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.81
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of 3-bromo-2-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid (CID 174434893) is 3-bromo-2-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-bromo-2-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for 3-bromo-2-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid is O=C(CNC(=O)c1cccc(NC2=NCCCN2)c1)NC(Br)C(C(=O)O)c1cccc(Cl)c1.

What is the InChIKey of 3-bromo-2-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?

The InChIKey is BFZPZUXTNUECOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrClN5O4/c23-19(18(21(32)33)13-4-1-6-15(24)10-13)29-17(30)12-27-20(31)14-5-2-7-16(11-14)28-22-25-8-3-9-26-22/h1-2,4-7,10-11,18-19H,3,8-9,12H2,(H,27,31)(H,29,30)(H,32,33)(H2,25,26,28).

What are the key properties of 3-bromo-2-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid?

3-bromo-2-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 536.81 g/mol, XLogP of 2.54, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-(3-chlorophenyl)-3-[[2-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 174434893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).